ACCESSION: MSBNK-BAFG-CSL2311108040
RECORD_TITLE: Dextrorphan; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Dextrorphan
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₇H₂₃NO
CH$EXACT_MASS: 257.178
CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O
CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1
CH$LINK: CAS 125-73-5
CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.969 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 258.1852
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-9800000000-b873d57727d3fcc278a8
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  44.0576 4.3 99
  65.0432 6.9 159
  73.0108 0.8 18
  74.0183 7.9 182
  75.0258 8.1 186
  76.0342 7.4 170
  77.042 43.3 999
  78.0491 8.2 189
  79.0561 0.9 20
  85.0118 0.8 18
  86.0169 2.2 50
  87.0256 2.9 66
  88.0312 0.7 16
  89.0405 13.6 313
  91.0562 2.3 53
  98.0155 1.4 32
  99.0245 0.8 18
  100.0342 0.6 13
  101.0395 3 69
  102.0477 19.2 442
  103.0544 2.4 55
  107.051 0.7 16
  113.0394 2 46
  114.0477 1.1 25
  115.0552 17.4 401
  125.0385 0.9 20
  126.0468 7.1 163
  127.0548 13.8 318
  128.0628 19.5 449
  131.0494 1 23
  138.0462 0.6 13
  139.0543 3 69
  150.0485 2.4 55
  151.0547 2.2 50
  152.062 2.8 64
  155.0509 0.6 13
  163.0528 1.6 36
  164.0628 1 23
  165.0734 0.9 20
  176.0617 0.5 11
//